60 |
|
virtual ~ForceFields(){} |
61 |
|
|
62 |
|
void setSimInfo( SimInfo* the_entry_plug ) { entry_plug = the_entry_plug; } |
63 |
< |
virtual void initializeAtoms( void ) = 0; |
64 |
< |
virtual void initializeBonds( bond_pair* the_bonds ) = 0; |
65 |
< |
virtual void initializeBends( bend_set* the_bends ) = 0; |
66 |
< |
virtual void initializeTorsions( torsion_set* the_torsions ) = 0; |
63 |
> |
|
64 |
> |
virtual void readParams( void ) = 0; |
65 |
> |
virtual void cleanMe( void ) = 0; |
66 |
> |
|
67 |
> |
|
68 |
> |
virtual void initializeAtoms( int nAtoms, Atom** atomArray ) = 0; |
69 |
> |
virtual void initializeBonds( int nBonds, Bond** bondArray, |
70 |
> |
bond_pair* the_bonds ) = 0; |
71 |
> |
virtual void initializeBends( int nBends, Bend** bendArray, |
72 |
> |
bend_set* the_bends ) = 0; |
73 |
> |
virtual void initializeTorsions( int nTorsions, Torsion** torsionArray, |
74 |
> |
torsion_set* the_torsions ) = 0; |
75 |
|
virtual void initForceField( int ljMixRule ) = 0; |
76 |
+ |
|
77 |
+ |
virtual void calcRcut( void ); |
78 |
|
virtual void doForces( int calcPot, int calcStress ); |
79 |
|
|
80 |
|
void setFortranForceLoop( void (*fsub) doForceLoopList ){ |
92 |
|
int lineNum; |
93 |
|
char readLine[500]; |
94 |
|
char* eof_test; |
95 |
+ |
double bigSigma; |
96 |
|
|
97 |
|
}; |
98 |
|
|
88 |
– |
class TraPPEFF : public ForceFields{ |
99 |
|
|
100 |
+ |
class DUFF : public ForceFields{ |
101 |
+ |
|
102 |
|
public: |
103 |
< |
TraPPEFF(); |
104 |
< |
virtual ~TraPPEFF(); |
93 |
< |
|
94 |
< |
void initializeAtoms( void ); |
95 |
< |
void initForceField( int ljMixRule ) {} |
96 |
< |
void initializeBonds( bond_pair* the_bonds ); |
97 |
< |
void initializeBends( bend_set* the_bends ); |
98 |
< |
void initializeTorsions( torsion_set* the_torsions ); |
99 |
< |
}; |
103 |
> |
DUFF(); |
104 |
> |
virtual ~DUFF(); |
105 |
|
|
106 |
+ |
void readParams(); |
107 |
+ |
void cleanMe( void ); |
108 |
|
|
109 |
< |
class DipoleTestFF : public ForceFields{ |
109 |
> |
void initializeAtoms( int nAtoms, Atom** atomArray ); |
110 |
> |
void initializeBonds( int nBonds, Bond** bondArray, |
111 |
> |
bond_pair* the_bonds ); |
112 |
> |
void initializeBends( int nBends, Bend** bendArray, |
113 |
> |
bend_set* the_bends ); |
114 |
> |
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
115 |
> |
torsion_set* the_torsions ); |
116 |
|
|
117 |
< |
public: |
118 |
< |
DipoleTestFF(); |
119 |
< |
virtual ~DipoleTestFF(); |
117 |
> |
void initForceField( int ljMixRule ); |
118 |
> |
|
119 |
> |
private: |
120 |
|
|
121 |
< |
void initializeAtoms( void ); |
109 |
< |
void initForceField( int ljMixRule ) {} |
110 |
< |
void initializeBonds( bond_pair* the_bonds ); |
111 |
< |
void initializeBends( bend_set* the_bends ); |
112 |
< |
void initializeTorsions( torsion_set* the_torsions ); |
121 |
> |
void fastForward( char* stopText, char* searchOwner ); |
122 |
|
}; |
123 |
|
|
124 |
< |
class TraPPE_ExFF : public ForceFields{ |
124 |
> |
class LJFF : public ForceFields{ |
125 |
|
|
126 |
|
public: |
127 |
< |
TraPPE_ExFF(); |
128 |
< |
virtual ~TraPPE_ExFF(); |
127 |
> |
LJFF(); |
128 |
> |
virtual ~LJFF(); |
129 |
|
|
130 |
< |
void initializeAtoms( void ); |
130 |
> |
|
131 |
> |
void readParams(); |
132 |
> |
void cleanMe( void ); |
133 |
> |
|
134 |
> |
void initializeAtoms( int nAtoms, Atom** atomArray ); |
135 |
> |
void initializeBonds( int nBonds, Bond** bondArray, |
136 |
> |
bond_pair* the_bonds ); |
137 |
> |
void initializeBends( int nBends, Bend** bendArray, |
138 |
> |
bend_set* the_bends ); |
139 |
> |
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
140 |
> |
torsion_set* the_torsions ); |
141 |
> |
|
142 |
|
void initForceField( int ljMixRule ); |
123 |
– |
void initializeBonds( bond_pair* the_bonds ); |
124 |
– |
void initializeBends( bend_set* the_bends ); |
125 |
– |
void initializeTorsions( torsion_set* the_torsions ); |
143 |
|
|
144 |
|
private: |
145 |
< |
|
145 |
> |
|
146 |
|
void fastForward( char* stopText, char* searchOwner ); |
147 |
+ |
|
148 |
|
}; |
149 |
|
|
150 |
< |
class LJ_FF : public ForceFields{ |
150 |
> |
class EAM_FF : public ForceFields{ |
151 |
|
|
152 |
|
public: |
153 |
< |
LJ_FF(); |
154 |
< |
virtual ~LJ_FF(); |
153 |
> |
EAM_FF(); |
154 |
> |
virtual ~EAM_FF(); |
155 |
|
|
156 |
< |
void initializeAtoms( void ); |
156 |
> |
|
157 |
> |
void readParams(); |
158 |
> |
void cleanMe( void ); |
159 |
> |
|
160 |
> |
void initializeAtoms( int nAtoms, Atom** atomArray ); |
161 |
> |
void initializeBonds( int nBonds, Bond** bondArray, |
162 |
> |
bond_pair* the_bonds ); |
163 |
> |
void initializeBends( int nBends, Bend** bendArray, |
164 |
> |
bend_set* the_bends ); |
165 |
> |
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
166 |
> |
torsion_set* the_torsions ); |
167 |
> |
|
168 |
|
void initForceField( int ljMixRule ); |
140 |
– |
void initializeBonds( bond_pair* the_bonds ); |
141 |
– |
void initializeBends( bend_set* the_bends ); |
142 |
– |
void initializeTorsions( torsion_set* the_torsions ); |
169 |
|
|
170 |
+ |
void calcRcut( void ); |
171 |
|
private: |
172 |
|
|
173 |
|
void fastForward( char* stopText, char* searchOwner ); |
174 |
+ |
|
175 |
+ |
double eamRcut; |
176 |
|
}; |
177 |
|
|
178 |
|
#endif |